Merge pull request #212 from materialsproject/fix-more-run-type

Fix `run_type` in validation
materialsproject · Jun 24, 2021 · 319e9df · 319e9df
2 parents 4261c1a + 23553ef
commit 319e9df
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Showing 4 changed files with 1,592 additions and 1,239 deletions.
diff --git a/emmet-builders/emmet/builders/vasp/task_validator.py b/emmet-builders/emmet/builders/vasp/task_validator.py
@@ -37,7 +37,7 @@ def __init__(
                 "orig_inputs",
                 "output.structure",
                 "output.bandgap",
-                "input.parameters",
+                "calcs_reversed.0.input.parameters",
                 "calcs_reversed.output.ionic_steps.electronic_steps.e_fr_energy",
                 "tags",
             ],

diff --git a/emmet-core/emmet/core/vasp/task.py b/emmet-core/emmet/core/vasp/task.py
@@ -117,15 +117,28 @@ class TaskDocument(BaseTaskDocument, StructureMetadata):
 
     @property
     def run_type(self) -> RunType:
-        return run_type(self.calcs_reversed[0].get("input", {}).get("parameters", {}))
+        params = self.calcs_reversed[0].get("input", {}).get("parameters", {})
+        ldau_fields = {
+            k: self.calcs_reversed[0].get("input", {}).get("incar", {}).get(k, [])
+            for k in ["LDAUL", "LDAUJ", "LDAUU"]
+        }
+        return run_type({**params, **ldau_fields})
 
     @property
     def task_type(self):
         return task_type(self.orig_inputs)
 
     @property
     def calc_type(self):
-        return calc_type(self.orig_inputs, self.input.parameters)
+        params = self.calcs_reversed[0].get("input", {}).get("parameters", {})
+        ldau_fields = {
+            k: self.calcs_reversed[0].get("input", {}).get("incar", {}).get(k, [])
+            for k in ["LDAUL", "LDAUJ", "LDAUU"]
+        }
+        return calc_type(
+            self.orig_inputs,
+            {**params, **ldau_fields},
+        )
 
     @property
     def entry(self) -> ComputedEntry:

diff --git a/tests/emmet-core/vasp/test_vasp.py b/tests/emmet-core/vasp/test_vasp.py
@@ -8,7 +8,7 @@
 from emmet.core.vasp.validation import ValidationDoc
 
 
-def test_task_tye():
+def test_task_type():
 
     # TODO: Switch this to actual inputs?
     input_types = [